GENERAL INFO
| Title: | metconazole_trans_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436224 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734334 |
| O2 | H38 | 0.968613 |
| O2 | C6 | 1.418351 |
| N3 | C16 | 1.330767 |
| N3 | N4 | 1.337231 |
| N3 | C11 | 1.448994 |
| N4 | C21 | 1.310288 |
| N5 | C21 | 1.342936 |
| N5 | C16 | 1.313890 |
| C6 | C7 | 1.562210 |
| C6 | C8 | 1.564503 |
| C6 | C11 | 1.534209 |
| C7 | C14 | 1.531820 |
| C7 | C9 | 1.534410 |
| C7 | C13 | 1.526331 |
| C8 | C10 | 1.540112 |
| C8 | H23 | 1.092807 |
| C8 | C12 | 1.534142 |
| C9 | C10 | 1.521840 |
| C9 | H25 | 1.092066 |
| C9 | H24 | 1.093260 |
| C10 | H26 | 1.093143 |
| C10 | H27 | 1.089938 |
| C11 | H29 | 1.087546 |
| C11 | H28 | 1.091127 |
| C12 | C15 | 1.503611 |
| C12 | H30 | 1.092937 |
| C12 | H31 | 1.092559 |
| C13 | H32 | 1.092126 |
| C13 | H34 | 1.090011 |
| C13 | H33 | 1.090873 |
| C14 | H36 | 1.091161 |
| C14 | H35 | 1.090741 |
| C14 | H37 | 1.091686 |
| C15 | C18 | 1.393914 |
| C15 | C17 | 1.390854 |
| C16 | H39 | 1.078382 |
| C17 | C19 | 1.388537 |
| C17 | H40 | 1.082987 |
| C18 | C20 | 1.385443 |
| C18 | H41 | 1.083576 |
| C19 | C22 | 1.384182 |
| C19 | H42 | 1.081521 |
| C20 | C22 | 1.386886 |
| C20 | H43 | 1.081511 |
| C21 | H44 | 1.078452 |
Solvation input
| CPCM Dielectric | -0.03108793Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.84363562 | Eh |
| Nuclear Repulsion | 1957.35923271 | Eh |
| Electronic Energy | -3318.20286833 | Eh |
| One Electron Energy | -5746.63595987 | Eh |
| Two Electron Energy | 2428.43309154 | Eh |
| Potential Energy | -2716.99812058 | Eh |
| Kinetic Energy | 1356.15448497 | Eh |
| Virial Ratio | 2.00345768 | |
| Dispersion correction | -0.025554533 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.11819 | 26.24804 | 0.12985 |
| y | -11.41911 | 11.44430 | 0.02520 |
| z | -8.20134 | 6.82352 | -1.37782 |
| μ [Debye] | 3.51824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84363562 | Eh |
| Final Single Point Energy | -1360.86919015 | |
| CPCM Dielectric | -0.03108793 | Eh |
| Nuclear Repulsion | 1957.35923271 | Eh |
| Dispersion correction | -0.025554533 | Eh |
Report data
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